# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da83a8d0-8324-4a4f-911e-6cf78b2822b3/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for BaIn2O4 / P2_1/c (14) / materials id 578629](https://mdr.nims.go.jp/datasets/c1ce3bee-385e-456d-8991-040e194065b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ba In O   1.0    10.4234254800000006    0.0000000000000000    0.0016481100000000     0.0000000000000000    5.8519184600000003    0.0000000000000000    -4.9375207600000000    0.0000000000000000   13.5947962100000002 Ba In O   8  16  32Direct   0.5790574800000000  0.7439450200000000  0.9389821500000000   0.2555146300000000  0.7563838500000000  0.1913560700000000   0.7444853700000000  0.2563838500000000  0.3086439300000000   0.7444853700000000  0.2436161500000000  0.8086439300000000   0.5790574800000000  0.7560549800000000  0.4389821500000000   0.4209425200000000  0.2439450200000000  0.5610178500000000   0.2555146300000000  0.7436161500000000  0.6913560700000000   0.4209425200000000  0.2560549800000000  0.0610178500000000   0.8786570400000000  0.7553631800000000  0.6927882200000000   0.0555390700000000  0.2539614300000000  0.0542969900000000   0.7732762600000000  0.2484026500000000  0.0697780200000000   0.2267237400000000  0.7515973499999999  0.9302219800000000   0.9444609300000000  0.7539614299999999  0.4457030100000000   0.2267237400000000  0.7484026500000001  0.4302219800000000   0.4175799200000000  0.2561312800000000  0.3134898600000000   0.8786570400000000  0.7446368200000000  0.1927882200000000   0.4175799200000000  0.2438687200000000  0.8134898600000000   0.1213429600000000  0.2446368200000000  0.3072117800000000   0.1213429600000000  0.2553631800000000  0.8072117800000000   0.5824200800000000  0.7438687200000000  0.6865101400000000   0.7732762600000000  0.2515973500000000  0.5697780200000000   0.0555390700000000  0.2460385700000000  0.5542969900000000   0.9444609300000000  0.7460385700000001  0.9457030100000000   0.5824200800000000  0.7561312800000000  0.1865101400000000   0.5910691600000000  0.1945003500000000  0.9461665700000000   0.4909758900000000  0.4806357200000000  0.2315178700000000   0.9191002100000000  0.5527640100000000  0.5653846700000000   0.7152373900000000  0.4941314600000000  0.6540636000000000   0.2172172100000000  0.2984942400000000  0.6837245300000000   0.6879107900000000  0.5409065600000000  0.1145099000000000   0.6879107900000000  0.9590934400000000  0.6145099000000001   0.7827827900000000  0.7015057600000000  0.3162754700000000   0.3120892100000000  0.4590934400000000  0.8854900999999999   0.8668401200000000  0.4234572000000000  0.9794032300000000   0.9191002100000000  0.9472359900000000  0.0653846700000000   0.2847626100000000  0.9941314600000000  0.8459364000000000   0.7827827900000000  0.7984942400000000  0.8162754700000000   0.3120892100000000  0.0409065600000000  0.3854901000000000   0.2172172100000000  0.2015057600000000  0.1837245300000000   0.7152373900000000  0.0058685400000000  0.1540636000000000   0.0808997900000000  0.4472359900000000  0.4346153300000000   0.1331598800000000  0.9234572000000000  0.5205967700000000   0.1331598800000000  0.5765428000000000  0.0205967700000000   0.4089308400000000  0.6945003500000000  0.5538334300000001   0.4089308400000000  0.8054996500000000  0.0538334300000000   0.4909758900000000  0.0193642800000000  0.7315178700000000   0.0808997900000000  0.0527640100000000  0.9346153300000000   0.5090241099999999  0.9806357200000000  0.2684821300000000   0.2847626100000000  0.5058685400000000  0.3459364000000000   0.5910691600000000  0.3054996500000000  0.4461665700000000   0.9612808400000000  0.0976045600000000  0.6906076000000000   0.8668401200000000  0.0765428000000000  0.4794032300000000   0.5090241099999999  0.5193642800000000  0.7684821300000000   0.0387191600000000  0.5976045600000000  0.8093924000000000   0.0387191600000000  0.9023954400000000  0.3093924000000000   0.9612808400000000  0.4023954400000000  0.1906076000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000